1-[2-(piperidin-2-yl)ethyl]-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 784108
• 分子式: C17H22N10O
• 平均质量: 382.42298
• 单一同位素质量: 382.19780537
• SMILES: c1(nc([nH]n1)CNC(=O)c1nnn(c1)CCC1NCCCC1)c1nccnc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C17H22N10O/c28-17(14-11-27(26-23-14)8-4-12-3-1-2-5-19-12)21-10-15-22-16(25-24-15)13-9-18-6-7-20-13/h6-7,9,11-12,19H,1-5,8,10H2,(H,21,28)(H,22,24,25)
• InChIKey: NASZSEQUPGENQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-2-yl)ethyl]-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperidin-2-yl)ethyl]-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperidin-2-ylethyl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.243461
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.7653883
• LogD (pH = 7.4): -2.9427636
• Log P: -2.159648
• 摩尔折射率: 123.8499 cm^3
• 极化性: 38.632347 Å^3
• 极化表面积: 139.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: -0.81
• LOG S: -2.61
• 极化表面积: 139.19 Å^2
• 可自由旋转的化学键: 7